4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride

C29H39ClFN5O3 — CID 118364309

IUPAC4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCCOCC2=O)CN1.Cl
InChIInChI=1S/C29H38FN5O3.ClH/c1-20-15-34(24(14-31-20)16-33-9-4-10-38-18-27(33)37)17-26(36)35-19-29(2,3)28-25(35)12-22(13-32-28)11-21-5-7-23(30)8-6-21;/h5-8,12-13,20,24,31H,4,9-11,14-19H2,1-3H3;1H/t20-,24-;/m1./s1
InChIKeyYFTKAEMNZLBLMD-OSMGBBKRSA-N
MW560.11 g/mol
LogP2.77
Rot. Bonds6

About 4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride

4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride (PubChem CID 118364309) has the molecular formula C29H39ClFN5O3 and a molecular weight of 560.11 g/mol. Its IUPAC name is 4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride.

Molecular Properties

Compound Name4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride
PubChem CID118364309
Molecular FormulaC29H39ClFN5O3
Molecular Weight560.11 g/mol
Exact Mass559.27
IUPAC Name4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCCOCC2=O)CN1.Cl
InChIInChI=1S/C29H38FN5O3.ClH/c1-20-15-34(24(14-31-20)16-33-9-4-10-38-18-27(33)37)17-26(36)35-19-29(2,3)28-25(35)12-22(13-32-28)11-21-5-7-23(30)8-6-21;/h5-8,12-13,20,24,31H,4,9-11,14-19H2,1-3H3;1H/t20-,24-;/m1./s1
InChIKeyYFTKAEMNZLBLMD-OSMGBBKRSA-N
XLogP2.77
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.11
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride with MolForge

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Related Compounds

1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 90232173
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1,4-oxazepan-4-yl)methyl]piperazine-1-carboxylate
CID 118364257
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5S)-5-methyl-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 135397708
2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride
CID 155407949
3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride
CID 90232028
2-[(2R,5R)-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118557625
3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one
CID 90232029
2-[(2R,5R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;methane
CID 159895937
(3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one
CID 155182520
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 163503901
[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methylcarbamic acid
CID 144607780
2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 129014740

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride?
The IUPAC name of 4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride (CID 118364309) is 4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride.
What is the SMILES notation for 4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride?
The canonical SMILES for 4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCCOCC2=O)CN1.Cl.
What is the InChIKey of 4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride?
The InChIKey is YFTKAEMNZLBLMD-OSMGBBKRSA-N. The full InChI is InChI=1S/C29H38FN5O3.ClH/c1-20-15-34(24(14-31-20)16-33-9-4-10-38-18-27(33)37)17-26(36)35-19-29(2,3)28-25(35)12-22(13-32-28)11-21-5-7-23(30)8-6-21;/h5-8,12-13,20,24,31H,4,9-11,14-19H2,1-3H3;1H/t20-,24-;/m1./s1.
What are the key properties of 4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride?
4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride has a molecular weight of 560.11 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,4-oxazepan-3-one;hydrochloride is sourced from PubChem (CID 118364309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).